GENERAL INFO

Title: 000286714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15Cl2NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1515.39093006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4502 0.0418 -0.1967 2.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5799 -120.0773 -108.3047 -0.3716 3.7888 -0.9270

JOB |

Energies

Energy Value Units
SCF Done: -1515.39091377 Eh
Zero-point correction 0.244867 Eh
Thermal correction to Energy 0.260339 Eh
Thermal correction to Enthalpy 0.261283 Eh
Thermal correction to Gibbs Free Energy 0.198772 Eh
Sum of electronic and zero-point Energies -1515.146047 Eh
Sum of electronic and thermal Energies -1515.130575 Eh
Sum of electronic and thermal Enthalpies -1515.129630 Eh
Sum of electronic and thermal Free Energies -1515.192141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4388 -0.0059 -0.3137 2.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4782 -120.1465 -108.7339 0.1202 -5.9204 0.2239

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